COBRAMM 2.0 A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations
File(s)COBRAMM_v5.6_Rev1.pdf (12.81 MB)
Accepted version
Author(s)
Type
Journal Article
Abstract
We present a new version of the simulation software COBRAMM, a program package interfacing widely known commercial and academic software for molecular modeling. It allows a problem-driven tailoring of computational chemistry simulations with effortless ground and excited-state electronic structure computations. Calculations can be executed within a pure QM or combined quantum mechanical/molecular mechanical (QM/MM) framework, bridging from the atomistic to the nanoscale. The user can perform all necessary steps to simulate ground state and photoreactions in vacuum, complex biopolymer, or solvent environments. Starting from ground-state optimization, reaction path computations, initial conditions sampling, spectroscopy simulation, and photodynamics with deactivation events, COBRAMM is designed to assist in characterization and analysis of complex molecular materials and their properties. Interpretation of recorded spectra range from steady-state to time-resolved measurements. Various tools help the user to set up the system of interest and analyze the results.
Date Issued
2018-09-01
Date Acceptance
2018-07-27
Citation
Journal of Molecular Modeling, 2018, 24 (9), pp.1-30
ISSN
0948-5023
Publisher
Springer (part of Springer Nature)
Start Page
1
End Page
30
Journal / Book Title
Journal of Molecular Modeling
Volume
24
Issue
9
Copyright Statement
© Springer-Verlag GmbH Germany, part of Springer Nature 2018. The final publication is available at Springer via https://doi.org/10.1007/s00894-018-3769-6
Sponsor
European Commission
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000443564800003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
Marie Sklodowska Curie Actions (MSCA-IF)
Subjects
Science & Technology
Life Sciences & Biomedicine
Physical Sciences
Technology
Biochemistry & Molecular Biology
Biophysics
Chemistry, Multidisciplinary
Computer Science, Interdisciplinary Applications
Chemistry
Computer Science
QM
Interface
MM
Excited states
Dynamics
Simulation
Software
Conical intersection
Photochemistry
Spectroscopy
SOLVATED PYRIMIDINE NUCLEOSIDES
CONICAL INTERSECTION DYNAMICS
QUANTUM-CLASSICAL DYNAMICS
LIGHT-DRIVEN ENZYME
PROTOCHLOROPHYLLIDE OXIDOREDUCTASE
SEMIEMPIRICAL METHODS
BIOLOGICAL-SYSTEMS
1ST-PRINCIPLES SIMULATION
INTERNAL-CONVERSION
EXCITED-STATES
Publication Status
Published
Article Number
ARTN 271
Date Publish Online
2018-09-03